2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide

C23H33N3O3 — CID 110260543

IUPAC2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCC(C2CC=CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H33N3O3/c1-29-16-12-24-22(27)18-25-14-10-20(11-15-25)21-9-5-6-13-26(23(21)28)17-19-7-3-2-4-8-19/h2-8,20-21H,9-18H2,1H3,(H,24,27)
InChIKeyAIJUNWRLDQEKSU-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.07
Rot. Bonds8

About 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 110260543) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID110260543
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCC(C2CC=CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H33N3O3/c1-29-16-12-24-22(27)18-25-14-10-20(11-15-25)21-9-5-6-13-26(23(21)28)17-19-7-3-2-4-8-19/h2-8,20-21H,9-18H2,1H3,(H,24,27)
InChIKeyAIJUNWRLDQEKSU-UHFFFAOYSA-N
XLogP2.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide
CID 110260534
2-[4-(1-benzyl-2-oxoazepan-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 110268457
2-[1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79608279
N-ethyl-2-[4-[1-(2-methoxyethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 110260598
2-[4-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 24574968
(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 92621448
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
N-(1-benzyl-2-oxopyrrolidin-3-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119757847
2-(4-hydroxypiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 27070086
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 30640890
N-(3-methoxypropyl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidine-4-carboxamide
CID 55909398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide (CID 110260543) is 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCC(C2CC=CCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is AIJUNWRLDQEKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-29-16-12-24-22(27)18-25-14-10-20(11-15-25)21-9-5-6-13-26(23(21)28)17-19-7-3-2-4-8-19/h2-8,20-21H,9-18H2,1H3,(H,24,27).
What are the key properties of 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)piperidin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 110260543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).